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(3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

View entire compound with spectra: 1 MS (GC)

(3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID BLoe3s7Yu1L
InChI InChI=1S/C27H37F3N2O4/c1-24-8-5-9-25(2,35-3)26(24,34)15-20-21(23(33)36-22(20)16-24)17-31-10-12-32(13-11-31)19-7-4-6-18(14-19)27(28,29)30/h4,6-7,14,20-22,34H,5,8-13,15-17H2,1-3H3/t20-,21?,22-,24-,25-,26?/m1/s1
InChIKey VTZRNFGNLKRMNG-RCSNVNNZSA-N
Mol Weight 510.6 g/mol
Molecular Formula C27H37F3N2O4
Exact Mass 510.270542 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2t3xq9jnoJu
Name (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H37F3N2O4
InChI InChI=1S/C27H37F3N2O4/c1-24-8-5-9-25(2,35-3)26(24,34)15-20-21(23(33)36-22(20)16-24)17-31-10-12-32(13-11-31)19-7-4-6-18(14-19)27(28,29)30/h4,6-7,14,20-22,34H,5,8-13,15-17H2,1-3H3/t20-,21?,22-,24-,25-,26?/m1/s1
InChIKey VTZRNFGNLKRMNG-RCSNVNNZSA-N
Molecular Weight 510.598 g/mol
SMILES OC12C[C@@]3(C(C(O[C@@]3(C[C@]1(CCC[C@]2(OC)C)C)[H])=O)CN1CCN(CC1)c1cc(C(F)(F)F)ccc1)[H]
SPLASH splash10-0006-2491000000-aa5241dcc22ef98ed4c0
Synonyms (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one (3aR,5R,8aR,9aR)-5-methoxy-5,8a-dimethyl-4a-oxidanyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Wiley ID 1444869